5C0T

Crystal structure of the mercury-bound form of MerB mutant D99S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-21
Detector	ADSC QUANTUM 4
Wavelength(s)	1.075
Spacegroup name	P 1 21 1
Unit cell lengths	38.061, 89.113, 51.824
Unit cell angles	90.00, 100.79, 90.00

Refinement procedure

Resolution	44.203 - 1.960
R-factor	0.1673
Rwork	0.164
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0o
RMSD bond length	0.008
RMSD bond angle	1.111
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.990
High resolution limit [Å]	1.960	5.320	1.960
Rmerge	0.089	0.048	0.779
Rmeas	0.104	0.057	0.914
Rpim	0.054	0.030	0.475
Total number of observations	89865
Number of reflections	24414
<I/σ(I)>	8
Completeness [%]	99.6	99.5	98.9
Redundancy	3.7	3.7	3.6
CC(1/2)		0.996	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	296	23 % polyethylene glycol 2000 MME, 0.2 M sodium acetate pH 5.5, 0.2 M potassium bromide. Before flash freezing, the same precipitant was used except 25 % polyethylene glycol 2000 MME was used as a cryo-protectant.